IUCrJ最新文献

{"title":"Incommensurately modulated structure of Zn4Si2O7(OH)2·H2O at high pressure","authors":"Roman Gajda ,&nbsp;Wojciech Sławiński ,&nbsp;Tomasz Poręba ,&nbsp;Jan Parafiniuk ,&nbsp;Mohamed Mezouar ,&nbsp;Przemysław Dera ,&nbsp;Krzysztof Woźniak","doi":"10.1107/S2052252524011060","DOIUrl":"10.1107/S2052252524011060","url":null,"abstract":"<div><div>Refinement of the hemimorphite crystal structure using single-crystal synchrotron X-ray diffraction data collected at high pressure revealed a structural phase transition into an incommensurately modulated structure, accompanied by the appearance of satellite reflections.</div></div><div><div>High-resolution single-crystal X-ray diffraction experiments on Zn₄Si₂O₇(OH)₂·H₂O hemimorphite were conducted at high pressure using diamond anvil cells at several different synchrotron facilities (ESRF, Elettra, DESY). Experimental data confirmed the existence of a previously reported phase transition and revealed the exact nature of the incommensurate modulation. We report the incommensurately modulated structure described in the (3+1)D space group <em>Pnn</em>2(0, β, 0)000. We have determined the modulation mechanism, which involves the fluctuation of atoms between two main positions, occurring mainly along the [100] direction, perpendicular to the modulation vector. Moreover, our results reveal that the phase transition occurs at lower pressure than previously reported.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 1","pages":"Pages 62-73"},"PeriodicalIF":2.9,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11707689/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142739133","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Using high pressure to understand the behavior of organic molecular crystals","authors":"María Guadalupe Vasquez-Ríos","doi":"10.1107/S2052252524012478","DOIUrl":"10.1107/S2052252524012478","url":null,"abstract":"<div><div>In the recent publication by Zhou <em>et al.</em> [(2025). <em>IUCrJ</em>, <strong>12</strong>, 16–22], the crystal structure of benzo[<em>a</em>]pyrene was studied under high pressure up to 28 GPa using single-crystal X-ray diffraction and DFT calculations. This commentary highlights the importance of high pressure for analyzing organic molecular crystals.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 1","pages":"Pages 4-5"},"PeriodicalIF":2.9,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11707696/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142931635","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition","authors":"Michał Chodkiewicz ,&nbsp;Krzysztof Woźniak","doi":"10.1107/S2052252524011242","DOIUrl":"10.1107/S2052252524011242","url":null,"abstract":"<div><div>We demonstrate that applying the alternative electron density partition in a Hirshfeld atom refinement may significantly improve the accuracy of hydrogen atom parameters. The new partition leads to less overlapping atomic densities. As a result, hydrogen atom parameters are less dependent on the structural parameters of their neighbours and their inaccuracies.</div></div><div><div>Hirshfeld atom refinement (HAR) is generally the chosen method for obtaining accurate hydrogen atom parameters from X-ray diffraction data. Still, determination can prove challenging, especially in the case of atomic displacement parameters (ADPs). We demonstrate that such a situation can occur when the ADP values of the bonding partner of the hydrogen atom are not determined accurately. Atomic electron densities partially overlap and inaccuracies in the bonding neighbour ADPs can be partially compensated for with modifications to the hydrogen ADPs. We introduce a modified version of the original Hirshfeld partition: the exponential Hirshfeld partition, parameterized with an adjustable parameter (<em>n</em>) to allow control of the overlap level of the atomic electron densities which, for <em>n</em> = 1, is equivalent to the Hirshfeld partition. The accuracy of the HAR-like procedure using the new partition (expHAR) was tested on a set of organic structures using B3LYP and MP2 electron densities. Applying expHAR improved the hydrogen atom parameters in the majority of the structures (compared with HAR), especially in cases with the highest deviations from the reference neutron values. <em>X</em>—H bond lengths and hydrogen ADPs improved for 9/10 of the structures for B3LYP-based refinement and 8/9 for MP2-based refinement when the ADPs were compared with a newly introduced scale-independent similarity measure.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 1","pages":"Pages 74-87"},"PeriodicalIF":2.9,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11707693/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142854286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Managing negative linear compressibility and thermal expansion through steric hindrance: a case study of 1,2-bis­(4′-pyridyl)­ethane cocrystals","authors":"Ewa Patyk-Kaźmierczak ,&nbsp;Kornelia Szymańska ,&nbsp;Michał Kaźmierczak","doi":"10.1107/S2052252524011734","DOIUrl":"10.1107/S2052252524011734","url":null,"abstract":"<div><div>The negative linear compressibility and negative thermal expansion behaviours of two isostructural 1:1 cocrystals of 1,2-bis­(4′-pyridyl)­ethane with fumaric and succinic acids were revealed and compared, showing surprisingly strong ramifications of a small steric hindrance on the magnitude of both effects.</div></div><div><div>Multicomponent crystals have great scientific potential because of their amenability to crystal engineering in terms of composition and structure, and hence their properties can be easily modified. More and more research areas are employing the design of multicomponent materials to improve the known or induce novel physicochemical properties of crystals, and recently they have been explored as materials with abnormal pressure behaviour. The cocrystal of 1,2-bis­(4′-pyridyl)­ethane and fumaric acid (ETYFUM) exhibits a negative linear compressibility behaviour comparable to that of framework and metal-containing materials, but overcomes many of their deficiencies restricting their use. Herein ETYFUM was investigated at low temperature to reveal negative thermal expansion behaviour. Additionally, a cocrystal isostructural with ETYFUM, based on 1,2-bis­(4′-pyridyl)­ethane and succinic acid (ETYSUC), was exposed to high pressure and low temperature, showing that its behaviour is similar in nature to that of ETYFUM, but significantly differs in the magnitude of both effects. It was revealed that the minor structural difference between the acid molecules does not significantly affect the packing under ambient conditions, but has far-reaching consequences when it comes to the deformation of the structure when exposed to external stimuli.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 1","pages":"Pages 88-96"},"PeriodicalIF":2.9,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11707692/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142864193","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"FAIR data – the photon and neutron communities move together towards open science","authors":"B. M. Murphy ,&nbsp;A. Götz ,&nbsp;C. Gutt ,&nbsp;C. McGuinness ,&nbsp;H. M. Rønnow ,&nbsp;A. Schneidewind ,&nbsp;S. Deledda ,&nbsp;U. Pietsch","doi":"10.1107/S2052252524011941","DOIUrl":"10.1107/S2052252524011941","url":null,"abstract":"<div><div>The German project DAPHNE4NFDI together with the European Synchrotron and Free Electron Laser User Organization (ESUO), the European Neutron Scattering Association (ENSA), and European synchrotron and neutron facilities continue the development of FAIR data handling procedures laid out by the EU-funded projects PaNOSC and ExPaNDS. Written by members of these organizations, this ‘white paper’ documents the current status of this discussion.</div></div><div><div>The topic of data storage, traceability, and data use and reuse in the years following experiments is becoming an important topic in Europe and across the world. Many scientific communities are striving to create open data by the FAIR principles. This is a requirement from the European Commission for EU-funded projects and experiments at EU-funded research infrastructures (RIs) and from many national funding agencies. This is challenging for users of large-scale RIs such as neutron, photon, synchrotron and free-electron laser facilities. Users of photon and neutron (PaN) RIs employ a wide range of scattering, imaging and spectroscopic methods investigating the behaviour of matter with a broad scientific base across physics, chemistry and biology, including engineering, environmental, cultural heritage and medical applications. They produce large data volumes of up to 1 PByte per day in some cases. To ensure all these data are FAIR requires an enormous effort from PaN RIs. It requires not only the expansion of data storage capacity, but also the development and deployment of software for effective data storage, metadata schemes and implementation of effective data pipelines at each individual experiment across RIs. FAIR data also affect the carbon footprint related to large amounts of data and raise questions related to user authentication, rights of access and cyber security. The RIs alone cannot achieve such a transformational process. For successful open science, cooperation of the user communities is essential as they need to create and utilize existing tools to deliver FAIR data. In this white paper, the European PaN community outline and discuss the role and responsibilities of the users and RIs and their common accountability to achieve FAIR data. This paper shall serve as a starting point for a common user and RI approach on the European scale to achieve FAIR data.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"12 1","pages":"Pages 8-15"},"PeriodicalIF":2.9,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11707702/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142914802","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantum refinement in real and reciprocal space using the Phenix and ORCA software","authors":"Kristoffer J. M. Lundgren ,&nbsp;Octav Caldararu ,&nbsp;Esko Oksanen ,&nbsp;Ulf Ryde","doi":"10.1107/S2052252524008406","DOIUrl":"10.1107/S2052252524008406","url":null,"abstract":"<div><div>We present a new implementation of quantum refinement interfacing the widely used <em>Phenix</em> and <em>ORCA</em> software. We show applications on a neutron structure of Mn superoxide dismutase, X-ray structures of V- and Fe-nitrogenase and a cryo-EM structure of particulate methane monooxygenase.</div></div><div><div>X-ray and neutron crystallography, as well as cryogenic electron microscopy (cryo-EM), are the most common methods to obtain atomic structures of biological macromolecules. A feature they all have in common is that, at typical resolutions, the experimental data need to be supplemented by empirical restraints, ensuring that the final structure is chemically reasonable. The restraints are accurate for amino acids and nucleic acids, but often less accurate for substrates, inhibitors, small-molecule ligands and metal sites, for which experimental data are scarce or empirical potentials are harder to formulate. This can be solved using quantum mechanical calculations for a small but interesting part of the structure. Such an approach, called quantum refinement, has been shown to improve structures locally, allow the determination of the protonation and oxidation states of ligands and metals, and discriminate between different interpretations of the structure. Here, we present a new implementation of quantum refinement interfacing the widely used structure-refinement software <em>Phenix</em> and the freely available quantum mechanical software <em>ORCA</em>. Through application to manganese superoxide dismutase and V- and Fe-nitro­genase, we show that the approach works effectively for X-ray and neutron crystal structures, that old results can be reproduced and structural discrimination can be performed. We discuss how the weight factor between the experimental data and the empirical restraints should be selected and how quantum mechanical quality measures such as strain energies should be calculated. We also present an application of quantum refinement to cryo-EM data for particulate methane monooxygenase and show that this may be the method of choice for metal sites in such structures because no accurate empirical restraints are currently available for metals.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"11 6","pages":"Pages 921-937"},"PeriodicalIF":2.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11533993/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142347053","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Using deep-learning predictions reveals a large number of register errors in PDB depositions","authors":"Filomeno Sánchez Rodríguez ,&nbsp;Adam J. Simpkin ,&nbsp;Grzegorz Chojnowski ,&nbsp;Ronan M. Keegan ,&nbsp;Daniel J. Rigden","doi":"10.1107/S2052252524009114","DOIUrl":"10.1107/S2052252524009114","url":null,"abstract":"<div><div>A novel structure-validation method is applied to PDB depositions at 3–5 Å resolution, revealing large numbers of putative register errors.</div></div><div><div>The accuracy of the information in the Protein Data Bank (PDB) is of great importance for the myriad downstream applications that make use of protein structural information. Despite best efforts, the occasional introduction of errors is inevitable, especially where the experimental data are of limited resolution. A novel protein structure validation approach based on spotting inconsistencies between the residue contacts and distances observed in a structural model and those computationally predicted by methods such as <em>AlphaFold</em>2 has previously been established. It is particularly well suited to the detection of register errors. Importantly, this new approach is orthogonal to traditional methods based on stereochemistry or map–model agreement, and is resolution independent. Here, thousands of likely register errors are identified by scanning 3–5 Å resolution structures in the PDB. Unlike most methods, the application of this approach yields suggested corrections to the register of affected regions, which it is shown, even by limited implementation, lead to improved refinement statistics in the vast majority of cases. A few limitations and confounding factors such as fold-switching proteins are characterized, but this approach is expected to have broad application in spotting potential issues in current accessions and, through its implementation and distribution in <em>CCP</em>4, helping to ensure the accuracy of future depositions.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"11 6","pages":"Pages 938-950"},"PeriodicalIF":2.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11533997/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142465949","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith","authors":"Muchammad Izzuddin Jundullah Hanafi ,&nbsp;Lorenzo Bastonero ,&nbsp;Mohammad Mangir Murshed ,&nbsp;Lars Robben ,&nbsp;Wilke Dononelli ,&nbsp;Andrea Kirsch ,&nbsp;Nicola Marzari ,&nbsp;Thorsten M. Gesing","doi":"10.1107/S2052252524009722","DOIUrl":"10.1107/S2052252524009722","url":null,"abstract":"<div><div>Ball milling of forsterite (Mg₂SiO₄) was carried out to mimic mechanical weathering processes on Mars. The defective forsterite structure models, capable of describing both long-range and short-range order, are deduced by density functional theory assisted pair distribution function analysis.</div></div><div><div>Regolith draws intensive research attention because of its importance as the basis for fabricating materials for future human space exploration. Martian regolith is predicted to consist of defect-rich crystal structures due to long-term space weathering. The present report focuses on the structural differences between defect-rich and defect-poor forsterite (Mg₂SiO₄) – one of the major phases in Martian regolith. In this work, forsterites were synthesized using reverse strike co-precipitation and high-energy ball milling (BM). Subsequent post-processing was also carried out using BM to enhance the defects. The crystal structures of the samples were characterized by X-ray powder diffraction and total scattering using Cu and synchrotron radiation followed by Rietveld refinement and pair distribution function (PDF) analysis, respectively. The structural models were deduced by density functional theory assisted PDF refinements, describing both long-range and short-range order caused by defects. The Raman spectral features of the synthetic forsterites complement the <em>ab initio</em> simulation for an in-depth understanding of the associated structural defects.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"11 6","pages":"Pages 977-990"},"PeriodicalIF":2.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11533994/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142500702","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure of a bacterial photoactivated adenylate cyclase determined by serial femtosecond and serial synchrotron crystallography","authors":"Sofia M. Kapetanaki ,&nbsp;Nicolas Coquelle ,&nbsp;David von Stetten ,&nbsp;Martin Byrdin ,&nbsp;Ronald Rios-Santacruz ,&nbsp;Richard Bean ,&nbsp;Johan Bielecki ,&nbsp;Mohamed Boudjelida ,&nbsp;Zsuzsana Fekete ,&nbsp;Geoffrey W. Grime ,&nbsp;Huijong Han ,&nbsp;Caitlin Hatton ,&nbsp;Sravya Kantamneni ,&nbsp;Konstantin Kharitonov ,&nbsp;Chan Kim ,&nbsp;Marco Kloos ,&nbsp;Faisal H. M. Koua ,&nbsp;Iñaki de Diego Martinez ,&nbsp;Diogo Melo ,&nbsp;Lukas Rane ,&nbsp;Martin Weik","doi":"10.1107/S2052252524010170","DOIUrl":"10.1107/S2052252524010170","url":null,"abstract":"<div><div>Structures of the dark-adapted state of a photoactivated adenylate cyclase were determined from serial crystallography (SX) data collected at room temperature at an X-ray free-electron laser and a synchrotron, and are compared with cryo-macromolecular crystallography (MX) synchrotron structures obtained by us and others. These structures of the wild-type enzyme in combination with the cryo-MX synchrotron structure of a light-sensor domain mutant provide insight into the hydrogen-bond network rearrangement upon blue-light illumination and pave the way for the determination of structural intermediates of the enzyme by time-resolved SX.</div></div><div><div>OaPAC is a recently discovered blue-light-using flavin adenosine dinucleotide (BLUF) photoactivated adenylate cyclase from the cyanobacterium <em>Oscillatoria acuminata</em> that uses adenosine triphosphate and translates the light signal into the production of cyclic adenosine monophosphate. Here, we report crystal structures of the enzyme in the absence of its natural substrate determined from room-temperature serial crystallography data collected at both an X-ray free-electron laser and a synchrotron, and we compare these structures with cryo-macromolecular crystallography structures obtained at a synchrotron by us and others. These results reveal slight differences in the structure of the enzyme due to data collection at different temperatures and X-ray sources. We further investigate the effect of the Y6W mutation in the BLUF domain, a mutation which results in a rearrangement of the hydrogen-bond network around the flavin and a notable rotation of the side chain of the critical Gln48 residue. These studies pave the way for picosecond–millisecond time-resolved serial crystallography experiments at X-ray free-electron lasers and synchrotrons in order to determine the early structural intermediates and correlate them with the well studied pico­second–millisecond spectroscopic intermediates.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"11 6","pages":"Pages 991-1006"},"PeriodicalIF":2.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11533990/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142521897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tuning structural modulation and magnetic properties in metal–organic coordination polymers [CH3NH3]CoxNi1−x(HCOO)3","authors":"Madeleine Geers ,&nbsp;Oscar Fabelo ,&nbsp;Matthew J. Cliffe ,&nbsp;Laura Cañadillas-Delgado","doi":"10.1107/S2052252524008583","DOIUrl":"10.1107/S2052252524008583","url":null,"abstract":"<div><div>We show that the modulated phase transitions in solid solutions of [CH₃NH₃]Co_<em>x</em>Ni_{1−<em>x</em>}(HCOO)₃, with <em>x</em> = 0.25 (<strong>1</strong>), <em>x</em> = 0.50 (<strong>2</strong>) and <em>x</em> = 0.75 (<strong>3</strong>), can be tuned by the metal ratio, which offers the opportunity to consciously build molecular compounds with adjustable properties by doping metal sites.</div></div><div><div>Three solid solutions of [CH₃NH₃]Co<em>_x</em>Ni_{1−<em>x</em>}(HCOO)₃, with <em>x</em> = 0.25 (<strong>1</strong>), <em>x</em> = 0.50 (<strong>2</strong>) and <em>x</em> = 0.75 (<strong>3</strong>), were synthesized and their nuclear structures and magnetic properties were characterized using single-crystal neutron diffraction and magnetization measurements. At room temperature, all three compounds crystallize in the <em>Pnma</em> orthorhombic space group, akin to the cobalt and nickel end series members. On cooling, each compound undergoes a distinct series of structural transitions to modulated structures. Compound <strong>1</strong> exhibits a phase transition to a modulated structure analogous to the pure Ni compound [Cañadillas-Delgado, L., Mazzuca, L., Fabelo, O., Rodríguez-Carvajal, J. &amp; Petricek, V. (2020). <em>Inorg. Chem.</em><strong>59</strong>, 17896–17905], whereas compound <strong>3</strong> maintains the behaviour observed in the pure Co compound reported previously [Canadillas-Delgado, L., Mazzuca, L., Fabelo, O., Rodriguez-Velamazan, J. A. &amp; Rodriguez-Carvajal, J. (2019). <em>IUCrJ</em>, <strong>6</strong>, 105–115], although in both cases the temperatures at which the phase transitions occur differ slightly from the pure phases. Monochromatic neutron diffraction measurements showed that the structural evolution of <strong>2</strong> diverges from that of either parent compound, with competing hydrogen bond interactions that drive the modulation throughout the series, producing a unique sequence of phases. It involves two modulated phases below 96 (3) and 59 (3) K, with different <strong>q</strong> vectors, similar to the pure Co compound (with modulated phases below 128 and 96 K); however, it maintains the modulated phase below magnetic order [at 22.5 (7) K], resembling the pure Ni compound (which presents magnetic order below 34 K), resulting in an improper modulated magnetic structure. Despite these large-scale structural changes, magnetometry data reveal that the bulk magnetic properties of these solid solutions form a linear continuum between the end members. Notably, doping of the metal site in these solid solutions allows for tuning of bulk magnetic properties, including magnetic ordering temperature, transition temperatures and the nature of nuclear phase transitions, through adjustment of metal ratios.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":"11 6","pages":"Pages 910-920"},"PeriodicalIF":2.9,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11533998/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142307792","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}